(3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone

C21H21F2N3O — CID 110397417

IUPAC(3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCc1[nH]c2ccccc2c1CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H21F2N3O/c1-14-17(16-4-2-3-5-20(16)24-14)13-25-8-10-26(11-9-25)21(27)15-6-7-18(22)19(23)12-15/h2-7,12,24H,8-11,13H2,1H3
InChIKeyBDMSZNMFLMRQIZ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.71
Rot. Bonds3

About (3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone

(3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 110397417) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone
PubChem CID110397417
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCc1[nH]c2ccccc2c1CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H21F2N3O/c1-14-17(16-4-2-3-5-20(16)24-14)13-25-8-10-26(11-9-25)21(27)15-6-7-18(22)19(23)12-15/h2-7,12,24H,8-11,13H2,1H3
InChIKeyBDMSZNMFLMRQIZ-UHFFFAOYSA-N
XLogP3.71
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013289
(2-methoxyphenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone
CID 110397387
1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110397400
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422
2-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 22580384
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110397428
(2,3-dimethyl-1H-indol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31282088
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 78852452
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone (CID 110397417) is (3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone is Cc1[nH]c2ccccc2c1CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is BDMSZNMFLMRQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-14-17(16-4-2-3-5-20(16)24-14)13-25-8-10-26(11-9-25)21(27)15-6-7-18(22)19(23)12-15/h2-7,12,24H,8-11,13H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 369.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 110397417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).